Information card for entry 4508481

Structure parameters

• Formula: C68 H30 Cl16 Fe N9 P2
• Calculated formula: C68 H30 Cl16 Fe N9 P2
• Title of publication: Molecular Design of Anionic Phthalocyanines with π‒π Stacking Columnar Arrangement. Crystal Structures, Optical, and Magnetic Properties of Salts with the Iron(I) Hexadecachlorophthalocyanine Anions
• Authors of publication: Konarev, Dmitri V.; Zorina, Leokadiya V.; Ishikawa, Manabu; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 4930
• a: 5.0842 ± 0.0003 Å
• b: 21.0231 ± 0.0014 Å
• c: 29.8397 ± 0.0019 Å
• α: 90°
• β: 91.354 ± 0.001°
• γ: 90°
• Cell volume: 3188.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No